REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q94_1_F DATA FIRST_RESID 1 DATA SEQUENCE AIFQSSMTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.056 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 I N -1.948 118.656 120.570 0.057 0.000 2.638 2 I HA 0.661 4.830 4.170 -0.001 0.000 0.286 2 I C 0.493 176.692 176.117 0.136 0.000 1.088 2 I CA -0.698 60.654 61.300 0.088 0.000 1.397 2 I CB 0.379 38.417 38.000 0.062 0.000 1.414 2 I HN 0.163 nan 8.210 nan 0.000 0.566 3 F N 5.656 125.606 119.950 -0.000 0.000 2.589 3 F HA 0.078 4.604 4.527 -0.000 0.000 0.352 3 F C 1.011 176.811 175.800 -0.000 0.000 1.168 3 F CA -0.371 57.629 58.000 -0.000 0.000 1.353 3 F CB 0.553 39.553 39.000 -0.000 0.000 1.116 3 F HN 0.719 nan 8.300 nan 0.000 0.608 4 Q N 1.340 120.772 119.800 -0.613 0.000 2.112 4 Q HA 0.320 4.660 4.340 -0.001 0.000 0.222 4 Q C -0.421 175.156 176.000 -0.705 0.000 0.798 4 Q CA -0.105 55.391 55.803 -0.512 0.000 1.060 4 Q CB 0.232 28.832 28.738 -0.230 0.000 1.184 4 Q HN 0.482 nan 8.270 nan 0.000 0.475 5 S N 1.159 115.992 115.700 -1.445 0.000 2.665 5 S HA 0.147 4.616 4.470 -0.001 0.000 0.235 5 S C -0.224 174.081 174.600 -0.491 0.000 1.084 5 S CA -0.489 57.233 58.200 -0.796 0.000 1.151 5 S CB 0.808 63.744 63.200 -0.440 0.000 1.151 5 S HN 0.433 nan 8.310 nan 0.000 0.461 6 S N 1.606 117.094 115.700 -0.352 0.000 2.565 6 S HA 0.586 5.055 4.470 -0.001 0.000 0.276 6 S C 0.201 174.814 174.600 0.022 0.000 1.326 6 S CA -0.589 57.655 58.200 0.074 0.000 1.045 6 S CB 0.390 63.659 63.200 0.114 0.000 0.918 6 S HN 0.406 nan 8.310 nan 0.000 0.505 7 M N 2.481 122.122 119.600 0.068 0.000 2.371 7 M HA 0.325 4.805 4.480 -0.001 0.000 0.301 7 M C 0.661 176.977 176.300 0.028 0.000 1.173 7 M CA -0.738 54.583 55.300 0.035 0.000 1.020 7 M CB 1.195 33.821 32.600 0.044 0.000 1.490 7 M HN 0.877 nan 8.290 nan 0.000 0.485 8 T N -0.826 113.738 114.554 0.016 0.000 2.913 8 T HA 0.344 4.693 4.350 -0.001 0.000 0.297 8 T C -0.012 174.698 174.700 0.017 0.000 1.029 8 T CA -0.874 61.234 62.100 0.013 0.000 1.104 8 T CB 0.894 69.766 68.868 0.006 0.000 0.964 8 T HN 0.402 nan 8.240 nan 0.000 0.532 9 K N 0.000 120.410 120.400 0.016 0.000 2.780 9 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 9 K CA 0.000 56.296 56.287 0.015 0.000 0.838 9 K CB 0.000 32.508 32.500 0.014 0.000 1.064 9 K HN 0.000 nan 8.250 nan 0.000 0.543